UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: propyl-[[1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]triazol-4-yl]methoxy]BLAH propyl-[[1-[3-(4-pyrimidin-2-ylp…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 539 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 539 0.21 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 539 0.21 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.90 18.87 -96.02 2 9 2 78 566.754 10 ↓
Hi High (pH 8-9.5) 4.90 14.46 -15.97 0 9 0 75 564.738 10 ↓
Mid Mid (pH 6-8) 4.90 16.66 -49.97 1 9 1 77 565.746 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: propyl-[[1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]triazol-4-yl]methoxy]BLAH propyl-[[1-[3-(4-pyrimidin-2-ylp…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 539 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 539 0.21 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 539 0.21 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.90 18.87 -95.82 2 9 2 78 566.754 10 ↓
Hi High (pH 8-9.5) 4.90 14.46 -15.94 0 9 0 75 564.738 10 ↓
Mid Mid (pH 6-8) 4.90 16.66 -50.05 1 9 1 77 565.746 10 ↓

Parameters Provided:

ring.id = 469336
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 469336 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=469336&filter.purchasability=annotated

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